GENERAL INFO

Title: DMA_C2-C5_35_TS2_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251242
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C14H25Cl2N3Pd
Calculation type: Geometry optimization TS
Method(s): RMN15
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1758.75026509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8878 4.0220 -1.6154 4.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8017 -145.6436 -146.5063 4.7681 -10.9714 5.3627

JOB |

Energies

Energy Value Units
SCF Done: -1758.75026509 Eh
Zero-point correction 0.376579 Eh
Thermal correction to Energy 0.402220 Eh
Thermal correction to Enthalpy 0.403164 Eh
Thermal correction to Gibbs Free Energy 0.319108 Eh
Sum of electronic and zero-point Energies -1758.373686 Eh
Sum of electronic and thermal Energies -1758.348045 Eh
Sum of electronic and thermal Enthalpies -1758.347101 Eh
Sum of electronic and thermal Free Energies -1758.431157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8878 4.0220 -1.6154 4.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8015 -145.6436 -146.5063 4.7681 -10.9714 5.3627

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